A parallel code for solving the molecular time dependent Schrodinger equation in cartesian coordinates

A parallel code for solving the molecular time dependent Schrodinger equation in cartesian coordinates

Reproducing molecular dynamics is at the root of the basic principles of chemical change and physical properties of the matter. New insight on molecular encounters can be gained by solving the Schr6dinger equation in cartesian coordinates, provided one can overcome the massive calculations that it i...

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Veröffentlicht in:AIP conference proceedings 2008-09, Vol.1148, p.241-245
Hauptverfasser: Suarez, J, Stamatiadis, S, Farantos, S C, Lathouwers, L
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Stamatiadis, S
Farantos, S C
Lathouwers, L
description Reproducing molecular dynamics is at the root of the basic principles of chemical change and physical properties of the matter. New insight on molecular encounters can be gained by solving the Schr6dinger equation in cartesian coordinates, provided one can overcome the massive calculations that it implies. We have developed a parallel code for solving the molecular Time Dependent Schrodinger Equation (TDSE) in cartesian coordinates. Variable order Finite Difference methods result in sparse Hamiltonian matrices which can make the large scale problem solving feasible.
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title A parallel code for solving the molecular time dependent Schrodinger equation in cartesian coordinates
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